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用AMI方法计算了马来酸酐、氢氧根阴离子及其加成物α-羟基丁二酸配碳阴离子的电子结构、电荷分布和键级.应用前线轨道理论和成键三原则研究了碱(NaOH)催化条件下马来酸酐均聚过程中α-羟基丁二酸酐碳阴离子活性中间体参与反应的可能性及其阴离子聚合机理.计算结果能很好地阐明实验事实.
The electronic structure, charge distribution and bond order of maleic anhydride, hydroxide anion and their adducts α-hydroxy succinate with carbon anions were calculated by AMI method. Using the frontier orbital theory and the bonding principle, NaOH) catalyzed the reaction of α-hydroxy succinic anhydride carbocation in the process of homopolymerization of maleic anhydride and the mechanism of anionic polymerization. The calculation results can well illustrate the experimental fact.